(2Z)-2-(4-phenyl-3H-1,3-thiazol-2-ylidene)-2-[2-[N-(3-pyrrolidin-1-ylpropyl)anilino]pyrimidin-4-yl]acetonitrile

C28H28N6S — CID 69499122

About (2Z)-2-(4-phenyl-3H-1,3-thiazol-2-ylidene)-2-[2-[N-(3-pyrrolidin-1-ylpropyl)anilino]pyrimidin-4-yl]acetonitrile

(2Z)-2-(4-phenyl-3H-1,3-thiazol-2-ylidene)-2-[2-[N-(3-pyrrolidin-1-ylpropyl)anilino]pyrimidin-4-yl]acetonitrile (PubChem CID 69499122) has the molecular formula C28H28N6S and a molecular weight of 480.64 g/mol. Its IUPAC name is (2Z)-2-(4-phenyl-3H-1,3-thiazol-2-ylidene)-2-[2-[N-(3-pyrrolidin-1-ylpropyl)anilino]pyrimidin-4-yl]acetonitrile.

Molecular Properties

• Compound Name: (2Z)-2-(4-phenyl-3H-1,3-thiazol-2-ylidene)-2-[2-[N-(3-pyrrolidin-1-ylpropyl)anilino]pyrimidin-4-yl]acetonitrile
• PubChem CID: 69499122
• Molecular Formula: C28H28N6S
• Molecular Weight: 480.64 g/mol
• Exact Mass: 480.21
• IUPAC Name: (2Z)-2-(4-phenyl-3H-1,3-thiazol-2-ylidene)-2-[2-[N-(3-pyrrolidin-1-ylpropyl)anilino]pyrimidin-4-yl]acetonitrile
• SMILES: N#C/C(=C1/NC(c2ccccc2)=CS1)c1ccnc(N(CCCN2CCCC2)c2ccccc2)n1
• InChI: InChI=1S/C28H28N6S/c29-20-24(27-31-26(21-35-27)22-10-3-1-4-11-22)25-14-15-30-28(32-25)34(23-12-5-2-6-13-23)19-9-18-33-16-7-8-17-33/h1-6,10-15,21,31H,7-9,16-19H2/b27-24+
• InChIKey: XGHUGKWGGDKRMU-SOYKGTTHSA-N
• XLogP: 5.63
• TPSA: 68.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.64
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(4-phenyl-3H-1,3-thiazol-2-ylidene)-2-[2-[N-(3-pyrrolidin-1-ylpropyl)anilino]pyrimidin-4-yl]acetonitrile?

The IUPAC name of (2Z)-2-(4-phenyl-3H-1,3-thiazol-2-ylidene)-2-[2-[N-(3-pyrrolidin-1-ylpropyl)anilino]pyrimidin-4-yl]acetonitrile (CID 69499122) is (2Z)-2-(4-phenyl-3H-1,3-thiazol-2-ylidene)-2-[2-[N-(3-pyrrolidin-1-ylpropyl)anilino]pyrimidin-4-yl]acetonitrile.

What is the SMILES notation for (2Z)-2-(4-phenyl-3H-1,3-thiazol-2-ylidene)-2-[2-[N-(3-pyrrolidin-1-ylpropyl)anilino]pyrimidin-4-yl]acetonitrile?

The canonical SMILES for (2Z)-2-(4-phenyl-3H-1,3-thiazol-2-ylidene)-2-[2-[N-(3-pyrrolidin-1-ylpropyl)anilino]pyrimidin-4-yl]acetonitrile is N#C/C(=C1/NC(c2ccccc2)=CS1)c1ccnc(N(CCCN2CCCC2)c2ccccc2)n1.

What is the InChIKey of (2Z)-2-(4-phenyl-3H-1,3-thiazol-2-ylidene)-2-[2-[N-(3-pyrrolidin-1-ylpropyl)anilino]pyrimidin-4-yl]acetonitrile?

The InChIKey is XGHUGKWGGDKRMU-SOYKGTTHSA-N. The full InChI is InChI=1S/C28H28N6S/c29-20-24(27-31-26(21-35-27)22-10-3-1-4-11-22)25-14-15-30-28(32-25)34(23-12-5-2-6-13-23)19-9-18-33-16-7-8-17-33/h1-6,10-15,21,31H,7-9,16-19H2/b27-24+.

What are the key properties of (2Z)-2-(4-phenyl-3H-1,3-thiazol-2-ylidene)-2-[2-[N-(3-pyrrolidin-1-ylpropyl)anilino]pyrimidin-4-yl]acetonitrile?

(2Z)-2-(4-phenyl-3H-1,3-thiazol-2-ylidene)-2-[2-[N-(3-pyrrolidin-1-ylpropyl)anilino]pyrimidin-4-yl]acetonitrile has a molecular weight of 480.64 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-(4-phenyl-3H-1,3-thiazol-2-ylidene)-2-[2-[N-(3-pyrrolidin-1-ylpropyl)anilino]pyrimidin-4-yl]acetonitrile is sourced from PubChem (CID 69499122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).